ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate

C23H26N2O5S — CID 42952059

IUPACethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)Cn2c(C)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C23H26N2O5S/c1-3-29-23(28)15-8-10-17(11-9-15)30-13-16(26)12-25-14(2)24-21-20(22(25)27)18-6-4-5-7-19(18)31-21/h8-11,16,26H,3-7,12-13H2,1-2H3
InChIKeyYOKASVWWBLIGNL-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.26
Rot. Bonds7

About ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate

ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate (PubChem CID 42952059) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate
PubChem CID42952059
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Nameethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)Cn2c(C)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C23H26N2O5S/c1-3-29-23(28)15-8-10-17(11-9-15)30-13-16(26)12-25-14(2)24-21-20(22(25)27)18-6-4-5-7-19(18)31-21/h8-11,16,26H,3-7,12-13H2,1-2H3
InChIKeyYOKASVWWBLIGNL-UHFFFAOYSA-N
XLogP3.26
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate with MolForge

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Related Compounds

11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 25491524
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24562534
2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28691062
ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 28690845
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
methyl 4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 3988208
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
3-[(4-bromophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690996
2,2-dimethyl-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28898230
ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 1194070

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate?
The IUPAC name of ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate (CID 42952059) is ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate is CCOC(=O)c1ccc(OCC(O)Cn2c(C)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate?
The InChIKey is YOKASVWWBLIGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-3-29-23(28)15-8-10-17(11-9-15)30-13-16(26)12-25-14(2)24-21-20(22(25)27)18-6-4-5-7-19(18)31-21/h8-11,16,26H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate?
ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate has a molecular weight of 442.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate is sourced from PubChem (CID 42952059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).